L-735021   Click here for help

GtoPdb Ligand ID: 3117

Synonyms: L 735021
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 20
Topological polar surface area 197.12
Molecular weight 696.31
XLogP 7.06
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCc1ccccc1)C=CCCC(=O)OC1C(O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCCCC(Cc1ccccc1)C
Isomeric SMILES CC(CCCc1ccccc1)/C=C/CCC(=O)O[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)O)CCCCC(Cc1ccccc1)C
InChI InChI=1S/C38H48O12/c1-25(16-13-21-27-17-5-3-6-18-27)14-9-10-22-29(39)48-31-30(40)36(23-12-11-15-26(2)24-28-19-7-4-8-20-28)49-32(33(41)42)37(47,34(43)44)38(31,50-36)35(45)46/h3-9,14,17-20,25-26,30-32,40,47H,10-13,15-16,21-24H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/b14-9+/t25?,26?,30-,31-,32?,36?,37?,38?/m1/s1
InChI Key ZOTNYZYRJOAANS-OIAIRNFISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6R,7R)-1-(5-benzylhexyl)-4,7-dihydroxy-6-{[(4E)-6-methyl-9-phenylnon-4-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Synonyms Click here for help
L 735021
Database Links Click here for help
CAS Registry No. 160548-95-8 (source: Scifinder)
ChEMBL Ligand CHEMBL131201
GtoPdb PubChem SID 135650483
PubChem CID 9853075
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